Two-Dimensional Borane with 'Banana' Bonds and Dirac-Like Ring

doi:10.1088/0256-307X/35/3/037101

Chin. Phys. Lett.

2018, Vol. 35

Issue (3): 037101 DOI: 10.1088/0256-307X/35/3/037101

CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES

Two-Dimensional Borane with 'Banana' Bonds and Dirac-Like Ring

Hong Wu¹, Yun-Hui Wang¹, Zhi-Hong Yang^1**, Feng Li^2,3**

¹School of Science, Nanjing University of Posts & Telecommunications, Nanjing 210046
²College of Chemistry and Materials Science, Jiangsu Key Laboratory of Biofunctional Materials, Nanjing Normal University, Nanjing 210023
³IEK-5 Photovoltaik, Forschungszentrum Jülich, Jülich 52425, Germany

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Hong Wu, Yun-Hui Wang, Zhi-Hong Yang et al 2018 Chin. Phys. Lett. 35 037101

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Abstract Designing new two-dimensional (2D) semiconductors with novel topological characters is highly desirable for further material innovation. We propose a theoretical design of a stable 2D inorganic material, namely, borane, which is jointly stabilized by traditional B–B localized and unique B–H–B delocalized chemical bonds. In borane, the bonding natures along different directions are distinguishing, which lead to huge differences in mechanical strengths of 142.73 and 97.47 N/m for $a$ and $b$ directions, respectively. In a unit cell, each hydrogen atom binds to two boron atoms forming a three-center-two-electron (3c-2e) bridge bond B–H–B. This can be considered as an extension of diborane molecules from 0D to 2D. The collaboration of localized and delocalized chemical bonds endows borane with high structural stability, as indicated by its favorable cohesive energy, high mechanical strength, absence of imaginary modes in the phonon spectrum, and moderate melting point. Remarkably, borane has a fascinating electronic property featured with a Dirac-like ring in the electronic band structure. The unique bonding nature and electronic property in borane would attract intensive interests in both theory and experiment.

Received: 01 November 2017 Published: 25 February 2018

PACS:	71.20.Gj	(Other metals and alloys)
	73.61.-r	(Electrical properties of specific thin films)
	78.20.-e	(Optical properties of bulk materials and thin films)

Fund: Supported by the National Natural Science Foundation of China under Grant Nos 61605087 and 61704083, the International Postdoctoral Exchange Fellowship Program between JUELICH and OCPC under Grant No 20161001, the Natural Science Foundation of Jiangsu Province under Grant No BK20160881, the Jiangsu Provincial Natural Science Research Project under Grant No 16KJB140010, and the Science Foundation of Nanjing University of Posts and Telecommunications under Grant No NY215064.

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https://cpl.iphy.ac.cn/10.1088/0256-307X/35/3/037101 OR https://cpl.iphy.ac.cn/Y2018/V35/I3/037101

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